Jump to: Models | Files | Wiki

EquilibriumCrystalStructure_Unconstrained_TypeLabels_PCFF_INTERFACE_Pyrophyllite__TE_060007452167_000

Title
A single sentence description.
Unconstrained equilibrium crystal structure and energy of Pyrophyllite expressed in PCFF-INTERFACE atom types and bonding v000
Description Computes the equilibrium crystal structure and energy of Pyrophyllite expressed in PCFF-INTERFACE atom types and bonding by performing an unconstrained relaxation of the unit cell and atomic positions. Initial geometry and bonding topology obtained from CHARMM-GUI.
Species
The supported atomic species.
Al, H, O, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer generated
Contributor I Nikiforov
Maintainer I Nikiforov
Developer I Nikiforov
Ellad B. Tadmor
Daniel S. Karls
Moon-ki Choi
Published on KIM 2023
How to Cite

This Test originally published in [1-2] is archived in OpenKIM [3-6].

[1] Jo S, Kim T, Iyer VG, Im W. CHARMM-GUI: A web-based graphical user interface for CHARMM. Journal of Computational Chemistry [Internet]. 2008;29(11):1859–65. Available from: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20945 doi:10.1002/jcc.20945

[2] Choi YK, Kern NR, Kim S, Kanhaiya K, Afshar Y, Jeon SH, et al. CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems. Journal of Chemical Theory and Computation [Internet]. 2022;18(1):479–93. Available from: https://doi.org/10.1021/acs.jctc.1c00996 doi:10.1021/acs.jctc.1c00996

[3] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Unconstrained equilibrium crystal structure and energy of Pyrophyllite expressed in PCFF-INTERFACE atom types and bonding v000 [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_060007452167_000

[4] Nikiforov I, Tadmor EB, Choi M-ki, Karls DS. Equilibrium structure and energy for a crystal specified using LAMMPS type labels at zero temperature and pressure v000. OpenKIM; 2023. doi:10.25950/86dce899

[5] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[6] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_060007452167_000
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
EquilibriumCrystalStructure_Unconstrained_TypeLabels_PCFF_INTERFACE_Pyrophyllite__TE_060007452167_000
Citable Link https://openkim.org/cite/TE_060007452167_000
KIM Item TypeTest
DriverEquilibriumCrystalStructure_Unconstrained_TypeLabels__TD_495406822220_000
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
LAMMPS
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python


No Driver
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 view 2453256





Wiki is ready to accept new content.

Login to edit Wiki content